Abstract

The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics and thermal management. In this study, we used molecular dynamics simulations to investigate the thermal conductivity and phononic properties of 8-16-4(Sun)-Graphyne, a recently proposed 2D carbon allotrope. Reverse non-equilibrium MD simulations following the Müller-Plathe approach reveal a strong dependence on system size. Phonon dispersion calculations confirm the stability of Sun-GY while also showing a significant decrease in thermal conductivity compared to graphene. The decrease is attributed to acetylenic bonds, which enhance phonon scattering. Spectral analysis further revealed lower phonon group velocities and increased phonon scattering, mainly due to interactions between acoustic and optical modes. Sun-GY presents an intrinsic thermal conductivity of approximately 24.6 W/mK, much lower than graphene, making it a promising candidate for applications that require reduced thermal transport properties.

Abstract

The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics and thermal management. In this study, we used molecular dynamics simulations to investigate the thermal conductivity and phononic properties of 8-16-4(Sun)-Graphyne, a recently proposed 2D carbon allotrope. Reverse non-equilibrium MD simulations following the Müller-Plathe approach reveal a strong dependence on system size. Phonon dispersion calculations confirm the stability of Sun-GY while also showing a significant decrease in thermal conductivity compared to graphene. The decrease is attributed to acetylenic bonds, which enhance phonon scattering. Spectral analysis further revealed lower phonon group velocities and increased phonon scattering, mainly due to interactions between acoustic and optical modes. Sun-GY presents an intrinsic thermal conductivity of approximately 24.6 W/mK, much lower than graphene, making it a promising candidate for applications that require reduced thermal transport properties.

Abstract

The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics and thermal management. In this study, we used molecular dynamics simulations to investigate the thermal conductivity and phononic properties of 8-16-4(Sun)-Graphyne, a recently proposed 2D carbon allotrope. Reverse non-equilibrium MD simulations following the Müller-Plathe approach reveal a strong dependence on system size. Phonon dispersion calculations confirm the stability of Sun-GY while also showing a significant decrease in thermal conductivity compared to graphene. The decrease is attributed to acetylenic bonds, which enhance phonon scattering. Spectral analysis further revealed lower phonon group velocities and increased phonon scattering, mainly due to interactions between acoustic and optical modes. Sun-GY presents an intrinsic thermal conductivity of approximately 24.6 W/mK, much lower than graphene, making it a promising candidate for applications that require reduced thermal transport properties.

Abstract

The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics and thermal management. In this study, we used molecular dynamics simulations to investigate the thermal conductivity and phononic properties of 8-16-4(Sun)-Graphyne, a recently proposed 2D carbon allotrope. Reverse non-equilibrium MD simulations following the Müller-Plathe approach reveal a strong dependence on system size. Phonon dispersion calculations confirm the stability of Sun-GY while also showing a significant decrease in thermal conductivity compared to graphene. The decrease is attributed to acetylenic bonds, which enhance phonon scattering. Spectral analysis further revealed lower phonon group velocities and increased phonon scattering, mainly due to interactions between acoustic and optical modes. Sun-GY presents an intrinsic thermal conductivity of approximately 24.6 W/mK, much lower than graphene, making it a promising candidate for applications that require reduced thermal transport properties.